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Tocris-1610

PubChem CID: 6603986

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Compound Synonyms Tocris-1610, Lopac-R-5648, SCHEMBL2524109, CHEMBL1330502, NCGC00015896-01, NCGC00025228-01
Topological Polar Surface Area 145.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 921.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P19838, Q99714, B2RXH2, Q9NUW8, P10636, P33261, P00352, P16050, P18054, P25779, Q03164, P15917, O75604, P40225, P51450, P15428, P04637, P08684, P11712, Q92830, O15296, Q13951, P05177, P11473, Q9UBT6, O94782
Iupac Name (Z)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
Prediction Hob 0.0
Target Id NPT163, NPT149, NPT48, NPT50, NPT51, NPT213, NPT94, NPT792, NPT1119, NPT45, NPT96, NPT151, NPT539, NPT109, NPT212, NPT208
Xlogp 5.9
Molecular Formula C30H28O8
Prediction Swissadme 0.0
Inchi Key DEZFNHCVIZBHBI-KHPPLWFESA-N
Fcsp3 0.2
Logs -3.639
Rotatable Bond Count 6.0
Logd 2.32
Compound Name Tocris-1610
Prediction Hob Swissadme 0.0
Exact Mass 516.178
Formal Charge 0.0
Monoisotopic Mass 516.178
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 516.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -6.7204115157894755
Inchi InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10-
Smiles CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C\C4=CC=CC=C4)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cassia Angustifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cassia Mimosoides (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cassia Occidentalis (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cassia Tora (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Chamaecrista Mimosoides (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Derris Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Derris Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Mallotus Philippinensis (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Millettia Pachycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Millettia Reticulata (Plant) Rel Props:Source_db:npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Rhamnus Davurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Rumex Patientia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Tephrosia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Verbascum Thapsus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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